USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 27 SER OG : rot -1:sc= 0.81 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 380 N SER A 27 58.851 -17.809 -2.582 1.00 1.00 N ATOM 381 CA SER A 27 58.617 -17.220 -1.268 1.00 1.00 C ATOM 382 C SER A 27 58.411 -15.713 -1.385 1.00 1.00 C ATOM 383 O SER A 27 58.483 -14.989 -0.393 1.00 1.00 O ATOM 384 CB SER A 27 59.806 -17.504 -0.350 1.00 1.00 C ATOM 385 OG SER A 27 59.736 -16.652 0.785 1.00 1.00 O ATOM 0 HA SER A 27 57.717 -17.666 -0.846 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.797 -18.548 -0.037 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.741 -17.340 -0.885 1.00 1.00 H new ATOM 0 HG SER A 27 58.951 -16.070 0.709 1.00 1.00 H new ATOM 391 N GLY A 28 58.155 -15.249 -2.604 1.00 1.00 N ATOM 392 CA GLY A 28 57.940 -13.826 -2.839 1.00 1.00 C ATOM 393 C GLY A 28 56.881 -13.604 -3.913 1.00 1.00 C ATOM 394 O GLY A 28 57.063 -12.791 -4.819 1.00 1.00 O ATOM 0 H GLY A 28 58.092 -15.832 -3.438 1.00 1.00 H new ATOM 0 HA2 GLY A 28 57.630 -13.343 -1.912 1.00 1.00 H new ATOM 0 HA3 GLY A 28 58.876 -13.359 -3.144 1.00 1.00 H new ATOM 398 N ALA A 29 55.775 -14.333 -3.806 1.00 1.00 N ATOM 399 CA ALA A 29 54.693 -14.208 -4.774 1.00 1.00 C ATOM 400 C ALA A 29 53.340 -14.203 -4.068 1.00 1.00 C ATOM 401 O ALA A 29 52.406 -13.530 -4.503 1.00 1.00 O ATOM 402 CB ALA A 29 54.746 -15.368 -5.770 1.00 1.00 C ATOM 0 H ALA A 29 55.605 -15.012 -3.064 1.00 1.00 H new ATOM 0 HA ALA A 29 54.816 -13.265 -5.307 1.00 1.00 H new ATOM 0 HB1 ALA A 29 53.934 -15.267 -6.490 1.00 1.00 H new ATOM 0 HB2 ALA A 29 55.701 -15.353 -6.296 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.641 -16.312 -5.235 1.00 1.00 H new ATOM 408 N LEU A 30 53.245 -14.956 -2.977 1.00 1.00 N ATOM 409 CA LEU A 30 52.003 -15.034 -2.215 1.00 1.00 C ATOM 410 C LEU A 30 52.126 -14.256 -0.908 1.00 1.00 C ATOM 411 O LEU A 30 51.138 -14.049 -0.204 1.00 1.00 O ATOM 412 CB LEU A 30 51.667 -16.495 -1.909 1.00 1.00 C ATOM 413 CG LEU A 30 52.950 -17.256 -1.575 1.00 1.00 C ATOM 414 CD1 LEU A 30 52.666 -18.278 -0.472 1.00 1.00 C ATOM 415 CD2 LEU A 30 53.451 -17.983 -2.826 1.00 1.00 C ATOM 0 H LEU A 30 54.009 -15.518 -2.602 1.00 1.00 H new ATOM 0 HA LEU A 30 51.205 -14.595 -2.814 1.00 1.00 H new ATOM 0 HB2 LEU A 30 50.970 -16.551 -1.072 1.00 1.00 H new ATOM 0 HB3 LEU A 30 51.173 -16.953 -2.766 1.00 1.00 H new ATOM 0 HG LEU A 30 53.710 -16.554 -1.232 1.00 1.00 H new ATOM 0 HD11 LEU A 30 53.581 -18.820 -0.234 1.00 1.00 H new ATOM 0 HD12 LEU A 30 52.308 -17.762 0.419 1.00 1.00 H new ATOM 0 HD13 LEU A 30 51.906 -18.981 -0.814 1.00 1.00 H new ATOM 0 HD21 LEU A 30 54.366 -18.526 -2.589 1.00 1.00 H new ATOM 0 HD22 LEU A 30 52.690 -18.685 -3.168 1.00 1.00 H new ATOM 0 HD23 LEU A 30 53.654 -17.256 -3.613 1.00 1.00 H new ATOM 427 N ILE A 31 53.344 -13.827 -0.589 1.00 1.00 N ATOM 428 CA ILE A 31 53.579 -13.074 0.636 1.00 1.00 C ATOM 429 C ILE A 31 53.065 -11.636 0.504 1.00 1.00 C ATOM 430 O ILE A 31 52.495 -11.094 1.451 1.00 1.00 O ATOM 431 CB ILE A 31 55.080 -13.098 0.983 1.00 1.00 C ATOM 432 CG1 ILE A 31 55.316 -14.112 2.106 1.00 1.00 C ATOM 433 CG2 ILE A 31 55.566 -11.718 1.452 1.00 1.00 C ATOM 434 CD1 ILE A 31 54.815 -15.488 1.663 1.00 1.00 C ATOM 0 H ILE A 31 54.176 -13.987 -1.157 1.00 1.00 H new ATOM 0 HA ILE A 31 53.026 -13.544 1.449 1.00 1.00 H new ATOM 0 HB ILE A 31 55.635 -13.375 0.087 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.377 -14.161 2.350 1.00 1.00 H new ATOM 0 HG13 ILE A 31 54.795 -13.797 3.010 1.00 1.00 H new ATOM 0 HG21 ILE A 31 56.629 -11.768 1.689 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.405 -10.987 0.660 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.010 -11.419 2.340 1.00 1.00 H new ATOM 0 HD11 ILE A 31 54.983 -16.211 2.462 1.00 1.00 H new ATOM 0 HD12 ILE A 31 53.749 -15.433 1.441 1.00 1.00 H new ATOM 0 HD13 ILE A 31 55.356 -15.802 0.770 1.00 1.00 H new ATOM 446 N PRO A 32 53.252 -11.007 -0.633 1.00 1.00 N ATOM 447 CA PRO A 32 52.794 -9.613 -0.858 1.00 1.00 C ATOM 448 C PRO A 32 51.354 -9.554 -1.359 1.00 1.00 C ATOM 449 O PRO A 32 50.961 -8.601 -2.034 1.00 1.00 O ATOM 450 CB PRO A 32 53.766 -9.101 -1.918 1.00 1.00 C ATOM 451 CG PRO A 32 54.179 -10.308 -2.703 1.00 1.00 C ATOM 452 CD PRO A 32 53.915 -11.543 -1.832 1.00 1.00 C ATOM 0 HA PRO A 32 52.792 -9.020 0.056 1.00 1.00 H new ATOM 0 HB2 PRO A 32 53.291 -8.360 -2.560 1.00 1.00 H new ATOM 0 HB3 PRO A 32 54.629 -8.618 -1.458 1.00 1.00 H new ATOM 0 HG2 PRO A 32 53.616 -10.369 -3.634 1.00 1.00 H new ATOM 0 HG3 PRO A 32 55.234 -10.247 -2.971 1.00 1.00 H new ATOM 0 HD2 PRO A 32 53.282 -12.265 -2.347 1.00 1.00 H new ATOM 0 HD3 PRO A 32 54.842 -12.056 -1.578 1.00 1.00 H new ATOM 460 N ALA A 33 50.575 -10.579 -1.026 1.00 1.00 N ATOM 461 CA ALA A 33 49.178 -10.640 -1.446 1.00 1.00 C ATOM 462 C ALA A 33 48.274 -10.940 -0.254 1.00 1.00 C ATOM 463 O ALA A 33 47.061 -11.079 -0.403 1.00 1.00 O ATOM 464 CB ALA A 33 49.001 -11.726 -2.507 1.00 1.00 C ATOM 0 H ALA A 33 50.885 -11.375 -0.469 1.00 1.00 H new ATOM 0 HA ALA A 33 48.900 -9.673 -1.865 1.00 1.00 H new ATOM 0 HB1 ALA A 33 47.956 -11.766 -2.816 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.626 -11.497 -3.370 1.00 1.00 H new ATOM 0 HB3 ALA A 33 49.294 -12.691 -2.093 1.00 1.00 H new ATOM 470 N ILE A 34 48.874 -11.037 0.928 1.00 1.00 N ATOM 471 CA ILE A 34 48.112 -11.319 2.139 1.00 1.00 C ATOM 472 C ILE A 34 48.702 -10.572 3.330 1.00 1.00 C ATOM 473 O ILE A 34 48.036 -9.737 3.943 1.00 1.00 O ATOM 474 CB ILE A 34 48.121 -12.821 2.421 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.157 -13.501 1.525 1.00 1.00 C ATOM 476 CG2 ILE A 34 46.735 -13.402 2.130 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.271 -14.976 1.905 1.00 1.00 C ATOM 0 H ILE A 34 49.877 -10.926 1.073 1.00 1.00 H new ATOM 0 HA ILE A 34 47.086 -10.983 1.987 1.00 1.00 H new ATOM 0 HB ILE A 34 48.376 -12.994 3.467 1.00 1.00 H new ATOM 0 HG12 ILE A 34 48.867 -13.406 0.479 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.125 -13.011 1.633 1.00 1.00 H new ATOM 0 HG21 ILE A 34 46.740 -14.473 2.331 1.00 1.00 H new ATOM 0 HG22 ILE A 34 45.996 -12.917 2.768 1.00 1.00 H new ATOM 0 HG23 ILE A 34 46.481 -13.230 1.084 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.009 -15.460 1.266 1.00 1.00 H new ATOM 0 HD12 ILE A 34 49.581 -15.060 2.947 1.00 1.00 H new ATOM 0 HD13 ILE A 34 48.304 -15.461 1.774 1.00 1.00 H new ATOM 489 N TYR A 35 49.954 -10.878 3.653 1.00 1.00 N ATOM 490 CA TYR A 35 50.623 -10.227 4.773 1.00 1.00 C ATOM 491 C TYR A 35 50.312 -8.734 4.789 1.00 1.00 C ATOM 492 O TYR A 35 50.313 -8.102 5.846 1.00 1.00 O ATOM 493 CB TYR A 35 52.135 -10.434 4.671 1.00 1.00 C ATOM 494 CG TYR A 35 52.635 -11.113 5.923 1.00 1.00 C ATOM 495 CD1 TYR A 35 52.981 -10.347 7.043 1.00 1.00 C ATOM 496 CD2 TYR A 35 52.752 -12.508 5.965 1.00 1.00 C ATOM 497 CE1 TYR A 35 53.444 -10.976 8.205 1.00 1.00 C ATOM 498 CE2 TYR A 35 53.215 -13.136 7.128 1.00 1.00 C ATOM 499 CZ TYR A 35 53.561 -12.371 8.248 1.00 1.00 C ATOM 500 OH TYR A 35 54.017 -12.990 9.392 1.00 1.00 O ATOM 0 H TYR A 35 50.522 -11.567 3.160 1.00 1.00 H new ATOM 0 HA TYR A 35 50.257 -10.673 5.698 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.372 -11.040 3.796 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.636 -9.475 4.540 1.00 1.00 H new ATOM 0 HD1 TYR A 35 52.891 -9.271 7.010 1.00 1.00 H new ATOM 0 HD2 TYR A 35 52.485 -13.099 5.101 1.00 1.00 H new ATOM 0 HE1 TYR A 35 53.711 -10.385 9.069 1.00 1.00 H new ATOM 0 HE2 TYR A 35 53.305 -14.212 7.161 1.00 1.00 H new ATOM 0 HH TYR A 35 54.037 -13.960 9.253 1.00 1.00 H new ATOM 510 N MET A 36 50.044 -8.176 3.613 1.00 1.00 N ATOM 511 CA MET A 36 49.732 -6.756 3.506 1.00 1.00 C ATOM 512 C MET A 36 48.317 -6.478 4.001 1.00 1.00 C ATOM 513 O MET A 36 48.092 -5.552 4.780 1.00 1.00 O ATOM 514 CB MET A 36 49.865 -6.301 2.052 1.00 1.00 C ATOM 515 CG MET A 36 50.923 -7.151 1.345 1.00 1.00 C ATOM 516 SD MET A 36 52.378 -7.309 2.410 1.00 1.00 S ATOM 517 CE MET A 36 53.412 -6.089 1.564 1.00 1.00 C ATOM 0 H MET A 36 50.037 -8.681 2.727 1.00 1.00 H new ATOM 0 HA MET A 36 50.436 -6.201 4.126 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.907 -6.396 1.541 1.00 1.00 H new ATOM 0 HB3 MET A 36 50.144 -5.248 2.014 1.00 1.00 H new ATOM 0 HG2 MET A 36 50.519 -8.137 1.114 1.00 1.00 H new ATOM 0 HG3 MET A 36 51.201 -6.691 0.397 1.00 1.00 H new ATOM 0 HE1 MET A 36 54.378 -6.022 2.064 1.00 1.00 H new ATOM 0 HE2 MET A 36 53.560 -6.393 0.528 1.00 1.00 H new ATOM 0 HE3 MET A 36 52.922 -5.116 1.590 1.00 1.00 H new ATOM 527 N LEU A 37 47.366 -7.287 3.543 1.00 1.00 N ATOM 528 CA LEU A 37 45.975 -7.118 3.947 1.00 1.00 C ATOM 529 C LEU A 37 45.852 -7.130 5.467 1.00 1.00 C ATOM 530 O LEU A 37 44.781 -6.861 6.014 1.00 1.00 O ATOM 531 CB LEU A 37 45.120 -8.240 3.355 1.00 1.00 C ATOM 532 CG LEU A 37 44.700 -7.866 1.934 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.517 -9.138 1.104 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.379 -7.094 1.979 1.00 1.00 C ATOM 0 H LEU A 37 47.531 -8.059 2.898 1.00 1.00 H new ATOM 0 HA LEU A 37 45.622 -6.156 3.574 1.00 1.00 H new ATOM 0 HB2 LEU A 37 45.682 -9.174 3.345 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.238 -8.405 3.974 1.00 1.00 H new ATOM 0 HG LEU A 37 45.471 -7.243 1.480 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.217 -8.871 0.091 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.457 -9.689 1.071 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.746 -9.761 1.558 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.079 -6.827 0.966 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.609 -7.717 2.433 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.507 -6.187 2.570 1.00 1.00 H new ATOM 546 N VAL A 38 46.956 -7.443 6.141 1.00 1.00 N ATOM 547 CA VAL A 38 46.971 -7.490 7.601 1.00 1.00 C ATOM 548 C VAL A 38 47.979 -6.490 8.157 1.00 1.00 C ATOM 549 O VAL A 38 47.650 -5.680 9.024 1.00 1.00 O ATOM 550 CB VAL A 38 47.334 -8.898 8.074 1.00 1.00 C ATOM 551 CG1 VAL A 38 46.632 -9.189 9.400 1.00 1.00 C ATOM 552 CG2 VAL A 38 46.885 -9.919 7.026 1.00 1.00 C ATOM 0 H VAL A 38 47.849 -7.667 5.702 1.00 1.00 H new ATOM 0 HA VAL A 38 45.977 -7.229 7.965 1.00 1.00 H new ATOM 0 HB VAL A 38 48.413 -8.967 8.212 1.00 1.00 H new ATOM 0 HG11 VAL A 38 46.891 -10.193 9.736 1.00 1.00 H new ATOM 0 HG12 VAL A 38 46.950 -8.462 10.147 1.00 1.00 H new ATOM 0 HG13 VAL A 38 45.553 -9.120 9.263 1.00 1.00 H new ATOM 0 HG21 VAL A 38 47.143 -10.923 7.362 1.00 1.00 H new ATOM 0 HG22 VAL A 38 45.806 -9.849 6.888 1.00 1.00 H new ATOM 0 HG23 VAL A 38 47.385 -9.713 6.080 1.00 1.00 H new ATOM 562 N PHE A 39 49.206 -6.553 7.653 1.00 1.00 N ATOM 563 CA PHE A 39 50.256 -5.647 8.107 1.00 1.00 C ATOM 564 C PHE A 39 49.739 -4.213 8.168 1.00 1.00 C ATOM 565 O PHE A 39 50.342 -3.352 8.809 1.00 1.00 O ATOM 566 CB PHE A 39 51.454 -5.720 7.159 1.00 1.00 C ATOM 567 CG PHE A 39 52.574 -4.860 7.695 1.00 1.00 C ATOM 568 CD1 PHE A 39 53.316 -5.289 8.803 1.00 1.00 C ATOM 569 CD2 PHE A 39 52.870 -3.635 7.086 1.00 1.00 C ATOM 570 CE1 PHE A 39 54.353 -4.492 9.301 1.00 1.00 C ATOM 571 CE2 PHE A 39 53.908 -2.839 7.584 1.00 1.00 C ATOM 572 CZ PHE A 39 54.650 -3.267 8.691 1.00 1.00 C ATOM 0 H PHE A 39 49.498 -7.216 6.935 1.00 1.00 H new ATOM 0 HA PHE A 39 50.565 -5.952 9.107 1.00 1.00 H new ATOM 0 HB2 PHE A 39 51.790 -6.752 7.059 1.00 1.00 H new ATOM 0 HB3 PHE A 39 51.165 -5.381 6.164 1.00 1.00 H new ATOM 0 HD1 PHE A 39 53.088 -6.234 9.273 1.00 1.00 H new ATOM 0 HD2 PHE A 39 52.298 -3.304 6.232 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.924 -4.822 10.156 1.00 1.00 H new ATOM 0 HE2 PHE A 39 54.137 -1.894 7.114 1.00 1.00 H new ATOM 0 HZ PHE A 39 55.451 -2.653 9.075 1.00 1.00 H new ATOM 582 N LEU A 40 48.618 -3.965 7.498 1.00 1.00 N ATOM 583 CA LEU A 40 48.027 -2.632 7.482 1.00 1.00 C ATOM 584 C LEU A 40 46.514 -2.715 7.665 1.00 1.00 C ATOM 585 O LEU A 40 45.752 -2.166 6.871 1.00 1.00 O ATOM 586 CB LEU A 40 48.345 -1.934 6.159 1.00 1.00 C ATOM 587 CG LEU A 40 49.788 -1.427 6.182 1.00 1.00 C ATOM 588 CD1 LEU A 40 50.357 -1.438 4.763 1.00 1.00 C ATOM 589 CD2 LEU A 40 49.815 0.002 6.731 1.00 1.00 C ATOM 0 H LEU A 40 48.104 -4.664 6.963 1.00 1.00 H new ATOM 0 HA LEU A 40 48.451 -2.058 8.306 1.00 1.00 H new ATOM 0 HB2 LEU A 40 48.205 -2.625 5.328 1.00 1.00 H new ATOM 0 HB3 LEU A 40 47.659 -1.102 6.001 1.00 1.00 H new ATOM 0 HG LEU A 40 50.391 -2.075 6.819 1.00 1.00 H new ATOM 0 HD11 LEU A 40 51.385 -1.077 4.780 1.00 1.00 H new ATOM 0 HD12 LEU A 40 50.336 -2.455 4.371 1.00 1.00 H new ATOM 0 HD13 LEU A 40 49.756 -0.791 4.125 1.00 1.00 H new ATOM 0 HD21 LEU A 40 50.842 0.366 6.748 1.00 1.00 H new ATOM 0 HD22 LEU A 40 49.212 0.648 6.093 1.00 1.00 H new ATOM 0 HD23 LEU A 40 49.410 0.011 7.743 1.00 1.00 H new ATOM 601 N LEU A 41 46.088 -3.406 8.717 1.00 1.00 N ATOM 602 CA LEU A 41 44.665 -3.556 8.995 1.00 1.00 C ATOM 603 C LEU A 41 44.458 -4.168 10.377 1.00 1.00 C ATOM 604 O LEU A 41 43.825 -3.565 11.244 1.00 1.00 O ATOM 605 CB LEU A 41 44.020 -4.447 7.924 1.00 1.00 C ATOM 606 CG LEU A 41 42.582 -4.807 8.320 1.00 1.00 C ATOM 607 CD1 LEU A 41 41.810 -3.541 8.698 1.00 1.00 C ATOM 608 CD2 LEU A 41 41.888 -5.485 7.136 1.00 1.00 C ATOM 0 H LEU A 41 46.703 -3.868 9.387 1.00 1.00 H new ATOM 0 HA LEU A 41 44.195 -2.573 8.975 1.00 1.00 H new ATOM 0 HB2 LEU A 41 44.021 -3.931 6.964 1.00 1.00 H new ATOM 0 HB3 LEU A 41 44.607 -5.357 7.797 1.00 1.00 H new ATOM 0 HG LEU A 41 42.605 -5.482 9.176 1.00 1.00 H new ATOM 0 HD11 LEU A 41 40.790 -3.806 8.978 1.00 1.00 H new ATOM 0 HD12 LEU A 41 42.302 -3.053 9.539 1.00 1.00 H new ATOM 0 HD13 LEU A 41 41.787 -2.861 7.847 1.00 1.00 H new ATOM 0 HD21 LEU A 41 40.866 -5.743 7.412 1.00 1.00 H new ATOM 0 HD22 LEU A 41 41.873 -4.804 6.285 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.430 -6.391 6.867 1.00 1.00 H new ATOM 620 N GLY A 42 44.995 -5.367 10.574 1.00 1.00 N ATOM 621 CA GLY A 42 44.864 -6.051 11.856 1.00 1.00 C ATOM 622 C GLY A 42 46.104 -5.838 12.717 1.00 1.00 C ATOM 623 O GLY A 42 46.576 -6.761 13.379 1.00 1.00 O ATOM 0 H GLY A 42 45.521 -5.883 9.869 1.00 1.00 H new ATOM 0 HA2 GLY A 42 43.984 -5.681 12.382 1.00 1.00 H new ATOM 0 HA3 GLY A 42 44.711 -7.117 11.690 1.00 1.00 H new ATOM 627 N THR A 43 46.625 -4.616 12.704 1.00 1.00 N ATOM 628 CA THR A 43 47.810 -4.293 13.489 1.00 1.00 C ATOM 629 C THR A 43 48.077 -2.792 13.464 1.00 1.00 C ATOM 630 O THR A 43 48.720 -2.251 14.364 1.00 1.00 O ATOM 631 CB THR A 43 49.026 -5.039 12.933 1.00 1.00 C ATOM 632 OG1 THR A 43 49.991 -5.199 13.962 1.00 1.00 O ATOM 633 CG2 THR A 43 49.633 -4.239 11.779 1.00 1.00 C ATOM 0 H THR A 43 46.248 -3.838 12.163 1.00 1.00 H new ATOM 0 HA THR A 43 47.635 -4.602 14.519 1.00 1.00 H new ATOM 0 HB THR A 43 48.718 -6.019 12.569 1.00 1.00 H new ATOM 0 HG1 THR A 43 50.770 -5.678 13.609 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.499 -4.770 11.384 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.890 -4.117 10.990 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.943 -3.258 12.140 1.00 1.00 H new